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	hartrees
Energy at 0K	-32.260900
Energy at 298.15K
HF Energy	-32.260900
Nuclear repulsion energy	46.867472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3216	3216	10.96	96.55	0.58	0.73
2	A'	3093	3093	23.87	106.06	0.14	0.25
3	A'	2299	2299	61.54	190.56	0.26	0.42
4	A'	1708	1708	40.05	50.98	0.20	0.34
5	A'	1511	1511	18.61	32.25	0.43	0.60
6	A'	1238	1238	7.97	4.84	0.75	0.85
7	A'	946	946	6.88	1.13	0.17	0.29
8	A'	634	634	2.95	2.87	0.26	0.41
9	A'	253	253	6.39	10.23	0.56	0.71
10	A"	1123	1123	21.61	0.22	0.75	0.86
11	A"	782	782	0.79	6.94	0.75	0.86
12	A"	378	378	8.30	0.64	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.089	-1.550
N2	-0.631	-0.490
C3	0.000	0.713
N4	0.446	1.788
H5	-0.426	-2.511
H6	1.184	-1.546

	C1	N2	C3	N4	H5	H6
C1		1.2813	2.2645	3.3567	1.0898	1.0950
N2	1.2813		1.3583	2.5196	2.0310	2.0998
C3	2.2645	1.3583		1.1638	3.2514	2.5503
N4	3.3567	2.5196	1.1638		4.3858	3.4143
H5	1.0898	2.0310	3.2514	4.3858		1.8765
H6	1.0950	2.0998	2.5503	3.4143	1.8765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	N2	C3	118.132	N2	C1	H5	117.633
N2	C1	H6	123.982	N2	C3	N4	174.866
H5	C1	H6	118.385

All results from a given calculation for H₂CNCN (cyanamide, methylene)

using model chemistry: wB97X-D/CEP-121G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.253
2	N	0.042
3	C	-0.167
4	N	-0.038
5	H	0.217
6	H	0.200

	x	y	z	Total
	0.567	-4.581	0.000	4.616
CHELPG
AIM
ESP

	x	y	z
x	3.822	0.342	0.000
y	0.342	8.253	0.000
z	0.000	0.000	2.552

<r²>	56.578
(<r²>)^1/2	7.522

All results from a given calculation for H2CNCN (cyanamide, methylene)

using model chemistry: wB97X-D/CEP-121G*

States and conformations

All results from a given calculation for H₂CNCN (cyanamide, methylene)